[Wien] wien2wannier error

Thu Jun 13 07:31:15 CEST 2013

Hi Madhav

Thanks for taking part in this discussion. The following four thing should
be noticed:

(1) For the generating of *.nkp file, after running Write_win, one has to
run wannier90.x - -pp subdir which will creat the *.nnkp file if you have
used prepare_w2w case subdir. This is not mentioned in the user guide. only
wannier90.x will not work. This is a small thingh. But it creates lot of
tension in the first time user mind like me.

(2) Before running init_w2w, one hast to do subdir.sym file. In the file
one has to set number of symmetry operation is 1 and first operation has to
to be identity. This is discussed by phillip in the wien2k forum and in the
UG also. I think this symmetry is strongly related with k-points
generation. I may be wrong.

(3) I am felling that we are generating k-points in the init_w2w, which is
showing the number of k-points for LAPW computation. There is previous
generated k-points also which is called k-points for band structure
calculation. The number k-points for LAPW should be less than the number of
k-point for band structure k-point. In this point I may be completely
wrong. I want some experts comment on that.

(4)If third point is right, than one has to increase the number of k-point
in the band structure . In this point I am struggling at the moment. For
example I have run SrVO3 example in wien2k. In the scf I have used 8000
k-points. In the band structure calculation I have generated k-points in
the simple cubic not with xcrysden. In the init_w2w run, it is showing 10
k-points for band structure calculation. Now the point is that how can I
increase the k-point for band structure calculation?

Regards
wasim

On Thu, Jun 13, 2013 at 10:30 AM, Madhav Ghimire <ghimire.mpg at gmail.com>wrote:

> Dear wien2wannier users & experts,
>       Let me add my problem too in Wasim's mail:
>
> I am facing problems in generating case.nnkp files from wien2wannier even
> for a simple perovskites with fcc structure:
> Starting from init_w2w, I follow all the steps given in userguide. It
> generates the case.win file but not the case.nnkp. On the case.error file I
> found:
>
> Wannier90: Execution started on 13Jun2013 at 13:16:19
>  Exiting.......
>  Error: Wrong number of lines in block kpoints
>
> From the above information I understand that case.nnkp could not be
> generated due to inconsistent kpoints:
>
> For confirmation I performed the test calculation of SrVO3 separately and
> noted the same error.
>
> When I looked on the test examples of SrVO3 given in source code:
> There exist two files debug.klista and debug.klistb. For bandstructure
> calculation with Wien2k, debug.klista file with shift k-mesh having only 10
> kpoints in Irreducible Brillouin zone generated with 4x4x4 were used.
> Whereas for wien2wannier calculations, debug.klistb file were used which
> was also generated using 4x4x4 but corresponding to total of 64 points in
> full BZ.
>
> (a) What is the reason for different k-points in wien2k bandstructure
> calculations and wien2wannier
> (b) While running init_w2w and selecting kgen 4x4x4, the total k-points is
> only 13 [not 64]. Why?
> (c) How to generate 64  or 1000 k-points from init_w2w  when 4x4x4 or
> 10x10x10 were selected.
>
> I will be very glad for your good response to solve this issue.
> Thanks in advance
> Madhav Ghimire
> NIMS
> ---------------------
>
>
>
> On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal <
> wasimr.mondal at gmail.com> wrote:
>
>> Hi oleg
>>
>>  I solved the problem.  I am first time using this. Thats why I wanted
>> some help.  correct me if I am wrong. According to me the reason of the
>> errors are following :
>>
>> (1) There was NaN . This was my mistake. I have not given the k-path. I
>> donot think it is related to any bug. I have given k-mesh. Now Nan is not
>> coming.
>>
>> (2) when some body is doing init_w2w, "*.win" file is automatically
>> created. In the *.win file it is selecting hr_plot=true. which should be
>> commented out initially.
>>
>> (3)In UG, in the init_w2w section (quick start), it is written after
>> write_win, run wannier90.x. with this you one cannot create *.nnkp file
>> which is the aim of the this preliminary run. One should run wannier90.x
>> --pp (subdir). then it will create the *.nnkp file.
>>
>> (4) In the Ug, it is written w2w caes. It should be subdir. Because we
>> are doing prepare_w2w  caes subdir.
>>
>> (5) To get the hr_dat file, you at last uncomment the hr_plot=true and
>> make one final run with all the necessary file.
>>        wannier90.x subdir
>>
>>
>>
>> Still I have some doubt about the k-point. I am trying this. But with 2 2
>> 2 k-point I am able to generate the hr_dat file.
>>
>>
>> Regards
>> wasim
>>
>>
>>
>>
>>
>>
>>
>>
>> On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal <
>> wasimr.mondal at gmail.com> wrote:
>>
>>> Hi oleg
>>>    Thanks.
>>>
>>>
>>> On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel <orubel at lakeheadu.ca> wrote:
>>>
>>>> Dear Elias,
>>>>
>>>> Thank you for the reply.
>>>>
>>>> Here is one more guess: mixed units in the provided *win
>>>>
>>>> The following line (begin unit_cell_cart, ang) suggests [Angstr] units,
>>>> whereas the numbers are definitely in [Bohr].
>>>>
>>>> Latter (begin atoms_cart), the atomic positions appear in [A].
>>>>
>>>>
>>>> Thank you
>>>> Oleg
>>>>
>>>> P.S. I am particularly interested in wien2wannier because it works with
>>>> BerryPI for polarization calculation. We did not have a problem with BaTiO3
>>>> and other perovskite structures. However, I should admit that we stop at
>>>> w2w and do not proceed with wannier90.
>>>>
>>>>
>>>>
>>>> On 12/06/2013 11:47 AM, Elias Assmann wrote:
>>>>
>>>>> Dear Oleg,
>>>>>
>>>>> On 06/12/2013 04:11 PM, Oleg Rubel wrote:
>>>>>
>>>>>> I am certainly not an expert in w2w, but I noticed some "NaN" in the
>>>>>> kpoint_path. This is usually not a good sign. Is it normal?
>>>>>>
>>>>>
>>>>> Good catch, but that cannot explain the error as reported.
>>>>>
>>>>> These NaNs are in fact due to a bug in write_win (sorry!).  It will be
>>>>> fixed in the next wien2wannier version, until then it is probably best
>>>>> to put in the right coordinates by hand.
>>>>>
>>>>> In any case, the actual Wannier projection should be independent of
>>>>> these NaNs.  I expect them to show up only in the band structure
>>>>> (“_band.dat”), but I am not sure exactly how.
>>>>>
>>>>>      Elias
>>>>>
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>>
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